(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide

C11H10N4O3 — CID 166844884

IUPAC(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H10N4O3/c1-6(16)10(15-18)11(17)14-7-2-3-8-9(4-7)13-5-12-8/h2-5,16H,1H3,(H,12,13)(H,14,17)/b10-6+
InChIKeyUVBJDWCINUZHMN-UXBLZVDNSA-N
MW246.23 g/mol
LogP2.06
Rot. Bonds3

About (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide

(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide (PubChem CID 166844884) has the molecular formula C11H10N4O3 and a molecular weight of 246.23 g/mol. Its IUPAC name is (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide.

Molecular Properties

Compound Name(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide
PubChem CID166844884
Molecular FormulaC11H10N4O3
Molecular Weight246.23 g/mol
Exact Mass246.08
IUPAC Name(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1ccc2nc[nH]c2c1
InChIInChI=1S/C11H10N4O3/c1-6(16)10(15-18)11(17)14-7-2-3-8-9(4-7)13-5-12-8/h2-5,16H,1H3,(H,12,13)(H,14,17)/b10-6+
InChIKeyUVBJDWCINUZHMN-UXBLZVDNSA-N
XLogP2.06
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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N-(3H-benzimidazol-5-yl)-N',N'-bis(2-methylpropyl)oxamide
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CID 115192411
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CID 115165334
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CID 108521097
N-(3H-benzimidazol-5-yl)-N'-(2-hydroxyethyl)-N'-methyloxamide
CID 108526708
N-(3H-benzimidazol-5-yl)prop-2-enamide
CID 4318258
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
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CID 110467519

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide?
The IUPAC name of (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide (CID 166844884) is (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide.
What is the SMILES notation for (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide?
The canonical SMILES for (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide is C/C(O)=C(\N=O)C(=O)Nc1ccc2nc[nH]c2c1.
What is the InChIKey of (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide?
The InChIKey is UVBJDWCINUZHMN-UXBLZVDNSA-N. The full InChI is InChI=1S/C11H10N4O3/c1-6(16)10(15-18)11(17)14-7-2-3-8-9(4-7)13-5-12-8/h2-5,16H,1H3,(H,12,13)(H,14,17)/b10-6+.
What are the key properties of (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide?
(E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide has a molecular weight of 246.23 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3H-benzimidazol-5-yl)-3-hydroxy-2-nitrosobut-2-enamide is sourced from PubChem (CID 166844884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).